1,3-bis((3,5-dimethylisoxazol-4-yl)sulfonyl)-1,3-dihydro-2H-imidazol-2-one

ID: ALA4470976

Chembl Id: CHEMBL4470976

PubChem CID: 155535000

Max Phase: Preclinical

Molecular Formula: C13H14N4O7S2

Molecular Weight: 402.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1S(=O)(=O)n1ccn(S(=O)(=O)c2c(C)noc2C)c1=O

Standard InChI:  InChI=1S/C13H14N4O7S2/c1-7-11(9(3)23-14-7)25(19,20)16-5-6-17(13(16)18)26(21,22)12-8(2)15-24-10(12)4/h5-6H,1-4H3

Standard InChI Key:  QUZBCOPSIABHGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470976

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.41

Molecular Weight (Monoisotopic): 402.0304

AlogP: 0.33

#Rotatable Bonds: 4

Polar Surface Area: 147.27

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.47

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.11

References

1. Sittihan S, Jumpathong W, Sopha P, Ruchirawat S..  (2020)  Synthesis and antitumor activity of bis(arylsulfonyl)dihydroimidazolinone derivatives.,  30  (1): [PMID:31704206] [10.1016/j.bmcl.2019.126776]

Source

Source(1):

• Scientific Literature